ethyl 3-methoxy-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate

C11H10F3NO8S — CID 86621576

IUPACethyl 3-methoxy-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCCOC(=O)c1cc(OC)c(OS(=O)(=O)C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10F3NO8S/c1-3-22-10(16)6-4-7(15(17)18)9(8(5-6)21-2)23-24(19,20)11(12,13)14/h4-5H,3H2,1-2H3
InChIKeyHVVIZRGFRXNNHH-UHFFFAOYSA-N
MW373.26 g/mol
LogP2.01
Rot. Bonds6

About ethyl 3-methoxy-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate

ethyl 3-methoxy-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 86621576) has the molecular formula C11H10F3NO8S and a molecular weight of 373.26 g/mol. Its IUPAC name is ethyl 3-methoxy-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Nameethyl 3-methoxy-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate
PubChem CID86621576
Molecular FormulaC11H10F3NO8S
Molecular Weight373.26 g/mol
Exact Mass373.01
IUPAC Nameethyl 3-methoxy-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCCOC(=O)c1cc(OC)c(OS(=O)(=O)C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10F3NO8S/c1-3-22-10(16)6-4-7(15(17)18)9(8(5-6)21-2)23-24(19,20)11(12,13)14/h4-5H,3H2,1-2H3
InChIKeyHVVIZRGFRXNNHH-UHFFFAOYSA-N
XLogP2.01
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.26
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-methyl-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate
CID 89007074
1-(4-ethoxy-3-methoxy-5-nitrophenyl)propan-1-one
CID 112720297
ethyl 4-chloro-3-methyl-5-nitrobenzoate
CID 70402498
ethyl 4-fluoro-3-methyl-5-nitrobenzoate
CID 63210460
ethyl 2,5-dimethoxy-4-nitrobenzoate
CID 53419339
ethyl 3-[3,5-dimethoxy-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 91205025
ethyl 3-chlorosulfonyl-4,5-dimethoxybenzoate
CID 43436808
3-(3,4-dimethoxy-5-nitrophenyl)-3-oxopropanoate
CID 21459038
4-(1-ethoxyethenyl)-2-methoxy-6-nitroaniline
CID 129235109
ethyl 3-methoxy-4-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134668250
2-(3,4-dimethoxy-5-nitrobenzoyl)propanedioic acid
CID 21459187
methyl 3-(1-ethoxyethenyl)-5-methoxy-4-nitrobenzoate
CID 164911258

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methoxy-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of ethyl 3-methoxy-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate (CID 86621576) is ethyl 3-methoxy-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for ethyl 3-methoxy-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for ethyl 3-methoxy-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate is CCOC(=O)c1cc(OC)c(OS(=O)(=O)C(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-methoxy-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is HVVIZRGFRXNNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO8S/c1-3-22-10(16)6-4-7(15(17)18)9(8(5-6)21-2)23-24(19,20)11(12,13)14/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 3-methoxy-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate?
ethyl 3-methoxy-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 373.26 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methoxy-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 86621576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).